2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H45F4N3O3 — CID 137432210

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 137432210) has the molecular formula C37H45F4N3O3 and a molecular weight of 655.78 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 137432210
• Molecular Formula: C37H45F4N3O3
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.34
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C37H45F4N3O3/c1-22-30(32(44-16-13-36(6,7)14-17-44)31(23(2)42-22)33(34(45)46)47-35(3,4)5)26-9-10-27-21-43(15-12-25(27)19-26)20-24-8-11-29(38)28(18-24)37(39,40)41/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,45,46)
• InChIKey: VRTHBULHVVFQGS-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 137432210) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1ccc(F)c(C(F)(F)F)c1)C2.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VRTHBULHVVFQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F4N3O3/c1-22-30(32(44-16-13-36(6,7)14-17-44)31(23(2)42-22)33(34(45)46)47-35(3,4)5)26-9-10-27-21-43(15-12-25(27)19-26)20-24-8-11-29(38)28(18-24)37(39,40)41/h8-11,18-19,33H,12-17,20-21H2,1-7H3,(H,45,46).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 655.78 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 137432210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).